ACCESSION: MSBNK-BAFG-CSL2311096224
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Acridine
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₃H₉N
CH$EXACT_MASS: 179.0735
CH$SMILES: c1ccc2nc3ccccc3cc2c1
CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
CH$LINK: CAS 260-94-6
CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.776 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 180.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-9100000000-9e10d89ee48fe49498d1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  52.0363 1.8 21
  73.0113 9 105
  74.0193 85.5 999
  74.0555 1 11
  75.0262 28.7 335
  75.0555 1.3 15
  76.0203 2.3 26
  76.0341 8 93
  77.042 7.6 88
  78.0489 1.5 17
  85.0095 11.4 133
  86.0174 17.6 205
  87.0257 6.9 80
  88.0211 0.9 10
  89.0401 3.8 44
  97.0078 6 70
  98.0164 33.6 392
  99.022 11 128
  100.0318 1.5 17
  101.0392 1.1 12
  102.0466 1.6 18
  109.0074 3.7 43
  110.0153 7.4 86
  111.0248 2.4 28
  113.04 0.9 10
  122.016 4.9 57
  123.0194 2.5 29
  124.0309 1.6 18
  125.0411 1.1 12
  126.0465 3.5 40
  149.0401 2.2 25
  150.0462 10.2 119
  151.0547 1.3 15
  175.0432 1.2 14
  176.0479 0.9 10
//